3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(1H-imidazol-5-ylmethyl)aniline

C19H17FN4S — CID 73351202

IUPAC3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
SMILESCCN(Cc1cnc[nH]1)c1cc(F)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C19H17FN4S/c1-2-24(11-15-10-21-12-22-15)16-8-13(7-14(20)9-16)19-23-17-5-3-4-6-18(17)25-19/h3-10,12H,2,11H2,1H3,(H,21,22)
InChIKeyKBAQNZRYJNJHIN-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.85
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(1H-imidazol-5-ylmethyl)aniline

3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(1H-imidazol-5-ylmethyl)aniline (PubChem CID 73351202) has the molecular formula C19H17FN4S and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(1H-imidazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
PubChem CID73351202
Molecular FormulaC19H17FN4S
Molecular Weight352.44 g/mol
Exact Mass352.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
SMILESCCN(Cc1cnc[nH]1)c1cc(F)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C19H17FN4S/c1-2-24(11-15-10-21-12-22-15)16-8-13(7-14(20)9-16)19-23-17-5-3-4-6-18(17)25-19/h3-10,12H,2,11H2,1H3,(H,21,22)
InChIKeyKBAQNZRYJNJHIN-UHFFFAOYSA-N
XLogP4.85
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(1H-imidazol-5-ylmethyl)aniline?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(1H-imidazol-5-ylmethyl)aniline (CID 73351202) is 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(1H-imidazol-5-ylmethyl)aniline.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(1H-imidazol-5-ylmethyl)aniline?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(1H-imidazol-5-ylmethyl)aniline is CCN(Cc1cnc[nH]1)c1cc(F)cc(-c2nc3ccccc3s2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(1H-imidazol-5-ylmethyl)aniline?
The InChIKey is KBAQNZRYJNJHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4S/c1-2-24(11-15-10-21-12-22-15)16-8-13(7-14(20)9-16)19-23-17-5-3-4-6-18(17)25-19/h3-10,12H,2,11H2,1H3,(H,21,22).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(1H-imidazol-5-ylmethyl)aniline?
3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(1H-imidazol-5-ylmethyl)aniline has a molecular weight of 352.44 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(1H-imidazol-5-ylmethyl)aniline is sourced from PubChem (CID 73351202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).